(E,2S,3R)-1-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-6-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxymethyl)-2-phenylmethoxyhex-4-en-1-one

C43H63NO6Si2 — CID 11445588

IUPAC(E,2S,3R)-1-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-6-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxymethyl)-2-phenylmethoxyhex-4-en-1-one
SMILESCOCOC[C@@H](/C=C/CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](OCc1ccccc1)C(=O)N1CCC[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C43H63NO6Si2/c1-42(2,3)51(8,9)50-33-37-24-19-29-44(37)41(45)40(48-31-35-21-13-10-14-22-35)36(32-47-34-46-7)23-20-30-49-52(43(4,5)6,38-25-15-11-16-26-38)39-27-17-12-18-28-39/h10-18,20-23,25-28,36-37,40H,19,24,29-34H2,1-9H3/b23-20+/t36-,37+,40+/m1/s1
InChIKeyJVTQYNAAFPVJLN-VKLAWSGXSA-N
MW746.15 g/mol
LogP7.95
Rot. Bonds18

About (E,2S,3R)-1-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-6-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxymethyl)-2-phenylmethoxyhex-4-en-1-one

(E,2S,3R)-1-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-6-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxymethyl)-2-phenylmethoxyhex-4-en-1-one (PubChem CID 11445588) has the molecular formula C43H63NO6Si2 and a molecular weight of 746.15 g/mol. Its IUPAC name is (E,2S,3R)-1-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-6-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxymethyl)-2-phenylmethoxyhex-4-en-1-one.

Molecular Properties

Compound Name(E,2S,3R)-1-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-6-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxymethyl)-2-phenylmethoxyhex-4-en-1-one
PubChem CID11445588
Molecular FormulaC43H63NO6Si2
Molecular Weight746.15 g/mol
Exact Mass745.42
IUPAC Name(E,2S,3R)-1-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-6-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxymethyl)-2-phenylmethoxyhex-4-en-1-one
SMILESCOCOC[C@@H](/C=C/CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](OCc1ccccc1)C(=O)N1CCC[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C43H63NO6Si2/c1-42(2,3)51(8,9)50-33-37-24-19-29-44(37)41(45)40(48-31-35-21-13-10-14-22-35)36(32-47-34-46-7)23-20-30-49-52(43(4,5)6,38-25-15-11-16-26-38)39-27-17-12-18-28-39/h10-18,20-23,25-28,36-37,40H,19,24,29-34H2,1-9H3/b23-20+/t36-,37+,40+/m1/s1
InChIKeyJVTQYNAAFPVJLN-VKLAWSGXSA-N
XLogP7.95
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.15
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-phenyl-3-[(2S)-1-phenylbut-3-en-2-yl]-2-(phenylselanylmethyl)-1,3-oxazolidin-4-one
CID 12033109
benzyl (2S,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-[tert-butyl(diphenyl)silyl]oxypyrrolidine-1-carboxylate
CID 10579528
Lseddqunylzgib-ngdrwemdsa-
CID 15479411
[(2R,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methyl-4-phenylmethoxypyrrolidin-1-yl]-cyclopropylmethanone
CID 172520780
(3S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(phenylmethoxymethoxy)pyrrolidin-2-one
CID 10529070
(3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-(phenylmethoxymethoxy)pyrrolidin-2-one
CID 10601115
methyl 2-[(3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxo-3-(phenylmethoxymethoxy)pyrrolidin-1-yl]acetate
CID 10602974
(4S,5R)-3-[4-[tert-butyl(diphenyl)silyl]oxybutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 10625243
tert-butyl (3S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxo-3-(phenylmethoxymethoxy)pyrrolidine-1-carboxylate
CID 10651040
tert-butyl (3S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxo-3-(phenylmethoxymethoxy)pyrrolidine-1-carboxylate
CID 10793524
methyl 2-[(3S,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-oxo-3-(phenylmethoxymethoxy)pyrrolidin-1-yl]acetate
CID 10840617
benzyl [(2R)-4-methyl-1-[(4R,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-1-oxo-4-triethylsilyloxypentan-2-yl] carbonate
CID 10918705

Frequently Asked Questions

What is the IUPAC name of (E,2S,3R)-1-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-6-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxymethyl)-2-phenylmethoxyhex-4-en-1-one?
The IUPAC name of (E,2S,3R)-1-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-6-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxymethyl)-2-phenylmethoxyhex-4-en-1-one (CID 11445588) is (E,2S,3R)-1-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-6-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxymethyl)-2-phenylmethoxyhex-4-en-1-one.
What is the SMILES notation for (E,2S,3R)-1-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-6-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxymethyl)-2-phenylmethoxyhex-4-en-1-one?
The canonical SMILES for (E,2S,3R)-1-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-6-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxymethyl)-2-phenylmethoxyhex-4-en-1-one is COCOC[C@@H](/C=C/CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](OCc1ccccc1)C(=O)N1CCC[C@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E,2S,3R)-1-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-6-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxymethyl)-2-phenylmethoxyhex-4-en-1-one?
The InChIKey is JVTQYNAAFPVJLN-VKLAWSGXSA-N. The full InChI is InChI=1S/C43H63NO6Si2/c1-42(2,3)51(8,9)50-33-37-24-19-29-44(37)41(45)40(48-31-35-21-13-10-14-22-35)36(32-47-34-46-7)23-20-30-49-52(43(4,5)6,38-25-15-11-16-26-38)39-27-17-12-18-28-39/h10-18,20-23,25-28,36-37,40H,19,24,29-34H2,1-9H3/b23-20+/t36-,37+,40+/m1/s1.
What are the key properties of (E,2S,3R)-1-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-6-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxymethyl)-2-phenylmethoxyhex-4-en-1-one?
(E,2S,3R)-1-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-6-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxymethyl)-2-phenylmethoxyhex-4-en-1-one has a molecular weight of 746.15 g/mol, XLogP of 7.95, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3R)-1-[(2S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]pyrrolidin-1-yl]-6-[tert-butyl(diphenyl)silyl]oxy-3-(methoxymethoxymethyl)-2-phenylmethoxyhex-4-en-1-one is sourced from PubChem (CID 11445588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).